10a-[(E)-2-(6-methoxyquinolin-3-yl)ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one

• ChemBase编号: 202966
• 分子式: C25H25N3O2
• 平均质量: 399.4849
• 单一同位素质量: 399.19467706
• SMILES: C12(N(c3c(C1(C)C)cccc3)CCC(=O)N2)/C=C/c1cc2c(nc1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)cc(cn2)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cccc1
• InChI: InChI=1S/C25H25N3O2/c1-24(2)20-6-4-5-7-22(20)28-13-11-23(29)27-25(24,28)12-10-17-14-18-15-19(30-3)8-9-21(18)26-16-17/h4-10,12,14-16H,11,13H2,1-3H3,(H,27,29)/b12-10+
• InChIKey: CVLQDQPZKJLXDX-ZRDIBKRKSA-N

名称和登记号

名称

• IUPAC标准名: 10a-[(E)-2-(6-methoxyquinolin-3-yl)ethenyl]-10,10-dimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
• IUPAC传统名: 10a-[(E)-2-(6-methoxyquinolin-3-yl)ethenyl]-10,10-dimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one

登记号

• PubChem SID: 164258876
• PubChem CID: 5776652

理论计算性质

• Acid pKa: 10.915504
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6908517
• LogD (pH = 7.4): 4.71843
• Log P: 4.7189136
• 摩尔折射率: 118.3607 cm^3
• 极化性: 46.378307 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds